Information card for entry 2234357

Structure parameters

• Common name: 3,6,8-tribromo-7-ethylamino-4-methyl-2H-chromen-2-one
• Chemical name: 3,6,8-Tribromo-7-ethylamino-4-methyl-2<i>H</i>-chromen-2-one
• Formula: C12 H10 Br3 N O2
• Calculated formula: C12 H10 Br3 N O2
• SMILES: Brc1c2oc(=O)c(Br)c(c2cc(Br)c1NCC)C
• Title of publication: 3,6,8-Tribromo-7-ethylamino-4-methyl-2<i>H</i>-chromen-2-one
• Authors of publication: Zhang, Ting; Xi, Hai-tao; Miao, Chun-bao; Chen, Liang; Sun, Xiao-qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1013
• a: 8.5045 ± 0.0009 Å
• b: 7.2551 ± 0.0008 Å
• c: 21.556 ± 0.002 Å
• α: 90°
• β: 94.72 ± 0.002°
• γ: 90°
• Cell volume: 1325.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes